NPs Basic Information
|
Name |
4-Dimethylsilyloxytridecane
|
| Molecular Formula | C15H33OSi | |
| IUPAC Name* |
NA
|
|
| SMILES |
CCCCCCCCCC(CCC)O[Si](C)C
|
|
| InChI |
InChI=1S/C15H33OSi/c1-5-7-8-9-10-11-12-14-15(13-6-2)16-17(3)4/h15H,5-14H2,1-4H3
|
|
| InChIKey |
SGXNKPFPDARQBS-UHFFFAOYSA-N
|
|
| Synonyms |
4-Dimethylsilyloxytridecane; Dimethyl[(1-propyldecyl)oxy]silane #
|
|
| CAS | NA | |
| PubChem CID | 6328877 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 257.51 | ALogp: | 5.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 9.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.32 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.434 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.094 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.74 |
| 30% Bioavailability (F30%): | 0.848 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.083 | Plasma Protein Binding (PPB): | 98.28% |
| Volume Distribution (VD): | 2.644 | Fu: | 0.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.42 | CYP1A2-substrate: | 0.835 |
| CYP2C19-inhibitor: | 0.445 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.248 | CYP2C9-substrate: | 0.873 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.675 |
| CYP3A4-inhibitor: | 0.329 | CYP3A4-substrate: | 0.132 |
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ADMET: Excretion
| Clearance (CL): | 4.349 | Half-life (T1/2): | 0.116 |
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ADMET: Toxicity
| hERG Blockers: | 0.233 | Human Hepatotoxicity (H-HT): | 0.044 |
| Drug-inuced Liver Injury (DILI): | 0.116 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.269 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001155 |  |
0.596 | D05ATI |  |
0.382 | ||
| ENC000517 |  |
0.586 | D0Z5SM |  |
0.347 | ||
| ENC000850 |  |
0.564 | D05QNO |  |
0.338 | ||
| ENC001226 |  |
0.561 | D0T9TJ |  |
0.330 | ||
| ENC000968 |  |
0.557 | D0G2KD |  |
0.313 | ||
| ENC001148 |  |
0.538 | D00FGR |  |
0.312 | ||
| ENC000558 |  |
0.538 | D00MLW |  |
0.310 | ||
| ENC000490 |  |
0.537 | D0D9NY |  |
0.310 | ||
| ENC000493 |  |
0.531 | D07ILQ |  |
0.305 | ||
| ENC000473 |  |
0.529 | D0Y8DP |  |
0.294 | ||